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K3TlO2

Alexandria ALEX

Alex-ID: agm005688005 · Space group: P-1 (#2)

Basic Information

Formula
K3TlO2
Alex-ID
agm005688005
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.43
ų
Cell a
3.9109
Å
Cell b
7.1669
Å
Cell c
11.8491
Å
α angle
91.80
°
β angle
80.73
°
γ angle
74.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TlO2
K
6.00 · 50.0%
Tl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2356
eV/atom
Corrected total energy
-46.0053
eV
Raw total energy
-43.1962
eV

Electronic Structure

Indirect band gap
1.4084
eV
Direct band gap
1.6219
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

K5TlO3 KTlO

Computed at

2023-08-29 18:54:49.597501

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688005).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005688005
data_agm005688005
_cell_length_a     3.91088
_cell_length_b     7.16687
_cell_length_c     11.84914
_cell_angle_alpha  91.79787
_cell_angle_beta   80.72858
_cell_angle_gamma  74.21590
_cell_volume       314.42850
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.11925 0.01113 0.75429 1.00000
  K2 K 0.88075 0.98887 0.24571 1.00000
  K3 K 0.66914 0.69164 0.97391 1.00000
  K4 K 0.33086 0.30836 0.02609 1.00000
  K5 K 0.85263 0.78640 0.50787 1.00000
  K6 K 0.14737 0.21360 0.49213 1.00000
  Tl1 Tl 0.41942 0.42449 0.74471 1.00000
  Tl2 Tl 0.58057 0.57551 0.25529 1.00000
  O1 O 0.89196 0.33385 0.87545 1.00000
  O2 O 0.10804 0.66615 0.12455 1.00000
  O3 O 0.61696 0.13507 0.63370 1.00000
  O4 O 0.38304 0.86493 0.36630 1.00000
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